[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

C19H23NO5S — CID 7168599

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-7-16(8-6-13)26(23,24)10-9-19(22)25-12-18(21)17-11-14(2)20(4)15(17)3/h5-8,11H,9-10,12H2,1-4H3
InChIKeyYFHBSPSWYRBHLT-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.54
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168599) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168599
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-7-16(8-6-13)26(23,24)10-9-19(22)25-12-18(21)17-11-14(2)20(4)15(17)3/h5-8,11H,9-10,12H2,1-4H3
InChIKeyYFHBSPSWYRBHLT-UHFFFAOYSA-N
XLogP2.54
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4857643
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628991
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397894
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128452
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 2414423
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 8942550
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846678
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42967356
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913200
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599857

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168599) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YFHBSPSWYRBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-5-7-16(8-6-13)26(23,24)10-9-19(22)25-12-18(21)17-11-14(2)20(4)15(17)3/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 377.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).